4-(2-bromoacetyl)benzoic acid;2-cyanoethanethioamide;4-(diethylamino)-2-hydroxybenzaldehyde;4-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]benzoic acid;methane

C47H51BrN6O8S2 — CID 163877028

IUPAC4-(2-bromoacetyl)benzoic acid;2-cyanoethanethioamide;4-(diethylamino)-2-hydroxybenzaldehyde;4-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]benzoic acid;methane
SMILESC.CCN(CC)c1ccc(C=O)c(O)c1.N#CCC(N)=S.O=C(O)c1ccc(C(=O)CBr)cc1.[H]/N=c1\oc2cc(N(CC)CC)ccc2cc1-c1nc(-c2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C23H21N3O3S.C11H15NO2.C9H7BrO3.C3H4N2S.CH4/c1-3-26(4-2)17-10-9-16-11-18(21(24)29-20(16)12-17)22-25-19(13-30-22)14-5-7-15(8-6-14)23(27)28;1-3-12(4-2)10-6-5-9(8-13)11(14)7-10;10-5-8(11)6-1-3-7(4-2-6)9(12)13;4-2-1-3(5)6;/h5-13,24H,3-4H2,1-2H3,(H,27,28);5-8,14H,3-4H2,1-2H3;1-4H,5H2,(H,12,13);1H2,(H2,5,6);1H4/b24-21-;;;;
InChIKeyPPTTVTAAYLZVFF-NCJMLXDUSA-N
MW972.00 g/mol
LogP10.08
Rot. Bonds14

About 4-(2-bromoacetyl)benzoic acid;2-cyanoethanethioamide;4-(diethylamino)-2-hydroxybenzaldehyde;4-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]benzoic acid;methane

4-(2-bromoacetyl)benzoic acid;2-cyanoethanethioamide;4-(diethylamino)-2-hydroxybenzaldehyde;4-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]benzoic acid;methane (PubChem CID 163877028) has the molecular formula C47H51BrN6O8S2 and a molecular weight of 972.00 g/mol. Its IUPAC name is 4-(2-bromoacetyl)benzoic acid;2-cyanoethanethioamide;4-(diethylamino)-2-hydroxybenzaldehyde;4-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]benzoic acid;methane.

Molecular Properties

Compound Name4-(2-bromoacetyl)benzoic acid;2-cyanoethanethioamide;4-(diethylamino)-2-hydroxybenzaldehyde;4-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]benzoic acid;methane
PubChem CID163877028
Molecular FormulaC47H51BrN6O8S2
Molecular Weight972.00 g/mol
Exact Mass970.24
IUPAC Name4-(2-bromoacetyl)benzoic acid;2-cyanoethanethioamide;4-(diethylamino)-2-hydroxybenzaldehyde;4-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]benzoic acid;methane
SMILESC.CCN(CC)c1ccc(C=O)c(O)c1.N#CCC(N)=S.O=C(O)c1ccc(C(=O)CBr)cc1.[H]/N=c1\oc2cc(N(CC)CC)ccc2cc1-c1nc(-c2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C23H21N3O3S.C11H15NO2.C9H7BrO3.C3H4N2S.CH4/c1-3-26(4-2)17-10-9-16-11-18(21(24)29-20(16)12-17)22-25-19(13-30-22)14-5-7-15(8-6-14)23(27)28;1-3-12(4-2)10-6-5-9(8-13)11(14)7-10;10-5-8(11)6-1-3-7(4-2-6)9(12)13;4-2-1-3(5)6;/h5-13,24H,3-4H2,1-2H3,(H,27,28);5-8,14H,3-4H2,1-2H3;1-4H,5H2,(H,12,13);1H2,(H2,5,6);1H4/b24-21-;;;;
InChIKeyPPTTVTAAYLZVFF-NCJMLXDUSA-N
XLogP10.08
TPSA235.14 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.00
LogP ≤ 510.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(2-bromoacetyl)benzoic acid;2-cyanoethanethioamide;4-(diethylamino)-2-hydroxybenzaldehyde;4-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]benzoic acid;methane with MolForge

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Related Compounds

7-(diethylamino)-3-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]chromen-2-one
CID 136748921
4-(diethylamino)-2-hydroxybenzaldehyde;hydrazine;hydrate
CID 159168735
3-(4-phenyl-1,3-thiazol-2-yl)chromen-2-imine
CID 951201
2-[[7-(diethylamino)-2-iminochromen-3-yl]-(1,3-dioxoisoindol-2-yl)methylidene]propanedinitrile
CID 102054566
2-bromo-1-phenylethanone;4-phenyl-1,3-thiazol-2-amine;thiourea;hydrate;hydrobromide
CID 162156898
2-bromo-1-phenylethanone;methane;4-phenyl-1,3-thiazol-2-amine;thiourea
CID 160546403
3-(2-amino-1,3-thiazol-4-yl)-7-(diethylamino)chromen-2-one
CID 13126342
N-[(Z)-[3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-hydroxychromen-2-ylidene]amino]-2-cyanoacetamide
CID 135641230
3-[[3-(1H-benzimidazol-2-yl)-2-iminochromen-7-yl]-ethylamino]propanoic acid
CID 10959752
4-[7-(diethylamino)-2-oxochromen-3-yl]benzonitrile
CID 19090609
[7-(diethylamino)-3-iminochromeno[2,3-c]pyrazol-2-yl]-thiophen-2-ylmethanone
CID 139232792
4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid
CID 23510542

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoacetyl)benzoic acid;2-cyanoethanethioamide;4-(diethylamino)-2-hydroxybenzaldehyde;4-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]benzoic acid;methane?
The IUPAC name of 4-(2-bromoacetyl)benzoic acid;2-cyanoethanethioamide;4-(diethylamino)-2-hydroxybenzaldehyde;4-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]benzoic acid;methane (CID 163877028) is 4-(2-bromoacetyl)benzoic acid;2-cyanoethanethioamide;4-(diethylamino)-2-hydroxybenzaldehyde;4-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]benzoic acid;methane.
What is the SMILES notation for 4-(2-bromoacetyl)benzoic acid;2-cyanoethanethioamide;4-(diethylamino)-2-hydroxybenzaldehyde;4-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]benzoic acid;methane?
The canonical SMILES for 4-(2-bromoacetyl)benzoic acid;2-cyanoethanethioamide;4-(diethylamino)-2-hydroxybenzaldehyde;4-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]benzoic acid;methane is C.CCN(CC)c1ccc(C=O)c(O)c1.N#CCC(N)=S.O=C(O)c1ccc(C(=O)CBr)cc1.[H]/N=c1\oc2cc(N(CC)CC)ccc2cc1-c1nc(-c2ccc(C(=O)O)cc2)cs1.
What is the InChIKey of 4-(2-bromoacetyl)benzoic acid;2-cyanoethanethioamide;4-(diethylamino)-2-hydroxybenzaldehyde;4-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]benzoic acid;methane?
The InChIKey is PPTTVTAAYLZVFF-NCJMLXDUSA-N. The full InChI is InChI=1S/C23H21N3O3S.C11H15NO2.C9H7BrO3.C3H4N2S.CH4/c1-3-26(4-2)17-10-9-16-11-18(21(24)29-20(16)12-17)22-25-19(13-30-22)14-5-7-15(8-6-14)23(27)28;1-3-12(4-2)10-6-5-9(8-13)11(14)7-10;10-5-8(11)6-1-3-7(4-2-6)9(12)13;4-2-1-3(5)6;/h5-13,24H,3-4H2,1-2H3,(H,27,28);5-8,14H,3-4H2,1-2H3;1-4H,5H2,(H,12,13);1H2,(H2,5,6);1H4/b24-21-;;;;.
What are the key properties of 4-(2-bromoacetyl)benzoic acid;2-cyanoethanethioamide;4-(diethylamino)-2-hydroxybenzaldehyde;4-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]benzoic acid;methane?
4-(2-bromoacetyl)benzoic acid;2-cyanoethanethioamide;4-(diethylamino)-2-hydroxybenzaldehyde;4-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]benzoic acid;methane has a molecular weight of 972.00 g/mol, XLogP of 10.08, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoacetyl)benzoic acid;2-cyanoethanethioamide;4-(diethylamino)-2-hydroxybenzaldehyde;4-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]benzoic acid;methane is sourced from PubChem (CID 163877028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).