2-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzamide

C17H13ClN2O3S — CID 110393799

IUPAC2-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzamide
SMILESO=C(NCc1nc(-c2ccc(O)c(O)c2)cs1)c1ccccc1Cl
InChIInChI=1S/C17H13ClN2O3S/c18-12-4-2-1-3-11(12)17(23)19-8-16-20-13(9-24-16)10-5-6-14(21)15(22)7-10/h1-7,9,21-22H,8H2,(H,19,23)
InChIKeyGSODQWQLMHSIMT-UHFFFAOYSA-N
MW360.82 g/mol
LogP3.80
Rot. Bonds4

About 2-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzamide

2-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzamide (PubChem CID 110393799) has the molecular formula C17H13ClN2O3S and a molecular weight of 360.82 g/mol. Its IUPAC name is 2-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzamide
PubChem CID110393799
Molecular FormulaC17H13ClN2O3S
Molecular Weight360.82 g/mol
Exact Mass360.03
IUPAC Name2-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzamide
SMILESO=C(NCc1nc(-c2ccc(O)c(O)c2)cs1)c1ccccc1Cl
InChIInChI=1S/C17H13ClN2O3S/c18-12-4-2-1-3-11(12)17(23)19-8-16-20-13(9-24-16)10-5-6-14(21)15(22)7-10/h1-7,9,21-22H,8H2,(H,19,23)
InChIKeyGSODQWQLMHSIMT-UHFFFAOYSA-N
XLogP3.80
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[[4-(2-oxo-1,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]methyl]benzamide
CID 110351139
N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]cyclohexanecarboxamide
CID 110393760
3-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzenesulfonamide
CID 110393855
2-chloro-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]benzamide
CID 108749589
N-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]methyl]-2-methylbenzamide
CID 110351792
2-chloro-N-[[4-(diethylaminomethyl)-1,3-thiazol-2-yl]methyl]benzamide
CID 110359527
N-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]methyl]-2-methoxybenzamide
CID 110351798
N-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxamide
CID 110393640
2,4-dimethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide
CID 55663365
[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]methylcarbamic acid
CID 146469372
N-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]pyridine-4-carboxamide
CID 110393681
N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 110393835

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzamide?
The IUPAC name of 2-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzamide (CID 110393799) is 2-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzamide is O=C(NCc1nc(-c2ccc(O)c(O)c2)cs1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzamide?
The InChIKey is GSODQWQLMHSIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3S/c18-12-4-2-1-3-11(12)17(23)19-8-16-20-13(9-24-16)10-5-6-14(21)15(22)7-10/h1-7,9,21-22H,8H2,(H,19,23).
What are the key properties of 2-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzamide?
2-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzamide has a molecular weight of 360.82 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 110393799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).