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

C20H20N6O3S2 — CID 74736876

IUPAC4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESO=C(Nc1nccs1)C1CC(O)C(O)C2N=C(Nc3ccc(-n4cccn4)cc3)SC12
InChIInChI=1S/C20H20N6O3S2/c27-14-10-13(18(29)25-19-21-7-9-30-19)17-15(16(14)28)24-20(31-17)23-11-2-4-12(5-3-11)26-8-1-6-22-26/h1-9,13-17,27-28H,10H2,(H,23,24)(H,21,25,29)
InChIKeyPHEAKGURYJLNRK-UHFFFAOYSA-N
MW456.55 g/mol
LogP1.96
Rot. Bonds4

About 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

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 (PubChem CID 74736876) has the molecular formula C20H20N6O3S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID74736876
Molecular FormulaC20H20N6O3S2
Molecular Weight456.55 g/mol
Exact Mass456.10
IUPAC Name4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESO=C(Nc1nccs1)C1CC(O)C(O)C2N=C(Nc3ccc(-n4cccn4)cc3)SC12
InChIInChI=1S/C20H20N6O3S2/c27-14-10-13(18(29)25-19-21-7-9-30-19)17-15(16(14)28)24-20(31-17)23-11-2-4-12(5-3-11)26-8-1-6-22-26/h1-9,13-17,27-28H,10H2,(H,23,24)(H,21,25,29)
InChIKeyPHEAKGURYJLNRK-UHFFFAOYSA-N
XLogP1.96
TPSA124.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(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
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780798
(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
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780828
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
6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736875
4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 74736904
(3aR,4R,5R,7S,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 162839722
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
(3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 163147110
(3aR,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 163156465

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1nccs1)C1CC(O)C(O)C2N=C(Nc3ccc(-n4cccn4)cc3)SC12.
What is the InChIKey of 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?
The InChIKey is PHEAKGURYJLNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S2/c27-14-10-13(18(29)25-19-21-7-9-30-19)17-15(16(14)28)24-20(31-17)23-11-2-4-12(5-3-11)26-8-1-6-22-26/h1-9,13-17,27-28H,10H2,(H,23,24)(H,21,25,29).
What are the key properties of 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?
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 has a molecular weight of 456.55 g/mol, XLogP of 1.96, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 74736876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).