(3aS,4R,5R,7R,7aR)-2-anilino-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C17H18N4O3S2 — CID 40780795

IUPAC(3aS,4R,5R,7R,7aR)-2-anilino-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESO=C(Nc1nccs1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccccc3)S[C@@H]21
InChIInChI=1S/C17H18N4O3S2/c22-11-8-10(15(24)21-16-18-6-7-25-16)14-12(13(11)23)20-17(26-14)19-9-4-2-1-3-5-9/h1-7,10-14,22-23H,8H2,(H,19,20)(H,18,21,24)/t10-,11+,12-,13-,14+/m0/s1
InChIKeyVTRYCKUHBFNAHP-ZUWCUPBKSA-N
MW390.49 g/mol
LogP1.78
Rot. Bonds3

About (3aS,4R,5R,7R,7aR)-2-anilino-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

(3aS,4R,5R,7R,7aR)-2-anilino-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 40780795) has the molecular formula C17H18N4O3S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-2-anilino-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aS,4R,5R,7R,7aR)-2-anilino-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID40780795
Molecular FormulaC17H18N4O3S2
Molecular Weight390.49 g/mol
Exact Mass390.08
IUPAC Name(3aS,4R,5R,7R,7aR)-2-anilino-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESO=C(Nc1nccs1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccccc3)S[C@@H]21
InChIInChI=1S/C17H18N4O3S2/c22-11-8-10(15(24)21-16-18-6-7-25-16)14-12(13(11)23)20-17(26-14)19-9-4-2-1-3-5-9/h1-7,10-14,22-23H,8H2,(H,19,20)(H,18,21,24)/t10-,11+,12-,13-,14+/m0/s1
InChIKeyVTRYCKUHBFNAHP-ZUWCUPBKSA-N
XLogP1.78
TPSA106.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(3aR,4R,6R,7R,7aR)-3-(4-chlorophenyl)-6,7-dihydroxy-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 11940070
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11940072
(3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11943587
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780799
3-(4-chlorophenyl)-6,7-dihydroxy-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 73147418
4,5-dihydroxy-2-(4-methoxyanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 73147420
2-(4-chloroanilino)-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 73149645
2-anilino-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 74736873
4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 74736876
(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163120862
2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163138958
(3aR,4R,5R,7R,7aR)-2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163138959

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,7aR)-2-anilino-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aS,4R,5R,7R,7aR)-2-anilino-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 40780795) is (3aS,4R,5R,7R,7aR)-2-anilino-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for (3aS,4R,5R,7R,7aR)-2-anilino-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aS,4R,5R,7R,7aR)-2-anilino-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is O=C(Nc1nccs1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccccc3)S[C@@H]21.
What is the InChIKey of (3aS,4R,5R,7R,7aR)-2-anilino-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is VTRYCKUHBFNAHP-ZUWCUPBKSA-N. The full InChI is InChI=1S/C17H18N4O3S2/c22-11-8-10(15(24)21-16-18-6-7-25-16)14-12(13(11)23)20-17(26-14)19-9-4-2-1-3-5-9/h1-7,10-14,22-23H,8H2,(H,19,20)(H,18,21,24)/t10-,11+,12-,13-,14+/m0/s1.
What are the key properties of (3aS,4R,5R,7R,7aR)-2-anilino-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aS,4R,5R,7R,7aR)-2-anilino-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 390.49 g/mol, XLogP of 1.78, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,7R,7aR)-2-anilino-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 40780795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).