2,3-diaminobenzoic acid;2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;4-[(3-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane;1,3-thiazol-2-amine

C47H53N7O10S2 — CID 159631890

IUPAC2,3-diaminobenzoic acid;2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;4-[(3-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane;1,3-thiazol-2-amine
SMILESCC1(C)OCC(COc2cccc(C3=Nc4c(cccc4C(=O)Nc4nccs4)C3)c2)O1.COc1cccc(OCC2COC(C)(C)O2)c1.Nc1cccc(C(=O)O)c1N.Nc1nccs1
InChIInChI=1S/C24H23N3O4S.C13H18O4.C7H8N2O2.C3H4N2S/c1-24(2)30-14-18(31-24)13-29-17-7-3-5-15(11-17)20-12-16-6-4-8-19(21(16)26-20)22(28)27-23-25-9-10-32-23;1-13(2)16-9-12(17-13)8-15-11-6-4-5-10(7-11)14-3;8-5-3-1-2-4(6(5)9)7(10)11;4-3-5-1-2-6-3/h3-11,18H,12-14H2,1-2H3,(H,25,27,28);4-7,12H,8-9H2,1-3H3;1-3H,8-9H2,(H,10,11);1-2H,(H2,4,5)
InChIKeyMPFQQKCHTVJZKU-UHFFFAOYSA-N
MW940.11 g/mol
LogP8.10
Rot. Bonds11

About 2,3-diaminobenzoic acid;2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;4-[(3-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane;1,3-thiazol-2-amine

2,3-diaminobenzoic acid;2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;4-[(3-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane;1,3-thiazol-2-amine (PubChem CID 159631890) has the molecular formula C47H53N7O10S2 and a molecular weight of 940.11 g/mol. Its IUPAC name is 2,3-diaminobenzoic acid;2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;4-[(3-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane;1,3-thiazol-2-amine.

Molecular Properties

Compound Name2,3-diaminobenzoic acid;2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;4-[(3-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane;1,3-thiazol-2-amine
PubChem CID159631890
Molecular FormulaC47H53N7O10S2
Molecular Weight940.11 g/mol
Exact Mass939.33
IUPAC Name2,3-diaminobenzoic acid;2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;4-[(3-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane;1,3-thiazol-2-amine
SMILESCC1(C)OCC(COc2cccc(C3=Nc4c(cccc4C(=O)Nc4nccs4)C3)c2)O1.COc1cccc(OCC2COC(C)(C)O2)c1.Nc1cccc(C(=O)O)c1N.Nc1nccs1
InChIInChI=1S/C24H23N3O4S.C13H18O4.C7H8N2O2.C3H4N2S/c1-24(2)30-14-18(31-24)13-29-17-7-3-5-15(11-17)20-12-16-6-4-8-19(21(16)26-20)22(28)27-23-25-9-10-32-23;1-13(2)16-9-12(17-13)8-15-11-6-4-5-10(7-11)14-3;8-5-3-1-2-4(6(5)9)7(10)11;4-3-5-1-2-6-3/h3-11,18H,12-14H2,1-2H3,(H,25,27,28);4-7,12H,8-9H2,1-3H3;1-3H,8-9H2,(H,10,11);1-2H,(H2,4,5)
InChIKeyMPFQQKCHTVJZKU-UHFFFAOYSA-N
XLogP8.10
TPSA247.21 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.11
LogP ≤ 58.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-diaminobenzoic acid;2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;4-[(3-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane;1,3-thiazol-2-amine?
The IUPAC name of 2,3-diaminobenzoic acid;2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;4-[(3-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane;1,3-thiazol-2-amine (CID 159631890) is 2,3-diaminobenzoic acid;2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;4-[(3-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane;1,3-thiazol-2-amine.
What is the SMILES notation for 2,3-diaminobenzoic acid;2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;4-[(3-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane;1,3-thiazol-2-amine?
The canonical SMILES for 2,3-diaminobenzoic acid;2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;4-[(3-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane;1,3-thiazol-2-amine is CC1(C)OCC(COc2cccc(C3=Nc4c(cccc4C(=O)Nc4nccs4)C3)c2)O1.COc1cccc(OCC2COC(C)(C)O2)c1.Nc1cccc(C(=O)O)c1N.Nc1nccs1.
What is the InChIKey of 2,3-diaminobenzoic acid;2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;4-[(3-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane;1,3-thiazol-2-amine?
The InChIKey is MPFQQKCHTVJZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S.C13H18O4.C7H8N2O2.C3H4N2S/c1-24(2)30-14-18(31-24)13-29-17-7-3-5-15(11-17)20-12-16-6-4-8-19(21(16)26-20)22(28)27-23-25-9-10-32-23;1-13(2)16-9-12(17-13)8-15-11-6-4-5-10(7-11)14-3;8-5-3-1-2-4(6(5)9)7(10)11;4-3-5-1-2-6-3/h3-11,18H,12-14H2,1-2H3,(H,25,27,28);4-7,12H,8-9H2,1-3H3;1-3H,8-9H2,(H,10,11);1-2H,(H2,4,5).
What are the key properties of 2,3-diaminobenzoic acid;2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;4-[(3-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane;1,3-thiazol-2-amine?
2,3-diaminobenzoic acid;2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;4-[(3-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane;1,3-thiazol-2-amine has a molecular weight of 940.11 g/mol, XLogP of 8.10, 11 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diaminobenzoic acid;2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;4-[(3-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane;1,3-thiazol-2-amine is sourced from PubChem (CID 159631890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).