4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(pyridin-1-ium-3-ylmethyl)benzamide

C18H18ClN4O3S2+ — CID 4178607

IUPAC4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(pyridin-1-ium-3-ylmethyl)benzamide
SMILESO=C(NCc1ccc[nH+]c1)c1ccc(Cl)c(NC2=NC3CS(=O)(=O)CC3S2)c1
InChIInChI=1S/C18H17ClN4O3S2/c19-13-4-3-12(17(24)21-8-11-2-1-5-20-7-11)6-14(13)22-18-23-15-9-28(25,26)10-16(15)27-18/h1-7,15-16H,8-10H2,(H,21,24)(H,22,23)/p+1
InChIKeyASHVJCCEMJHJEP-UHFFFAOYSA-O
MW437.95 g/mol
LogP1.76
Rot. Bonds4

About 4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(pyridin-1-ium-3-ylmethyl)benzamide

4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(pyridin-1-ium-3-ylmethyl)benzamide (PubChem CID 4178607) has the molecular formula C18H18ClN4O3S2+ and a molecular weight of 437.95 g/mol. Its IUPAC name is 4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(pyridin-1-ium-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(pyridin-1-ium-3-ylmethyl)benzamide
PubChem CID4178607
Molecular FormulaC18H18ClN4O3S2+
Molecular Weight437.95 g/mol
Exact Mass437.05
IUPAC Name4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(pyridin-1-ium-3-ylmethyl)benzamide
SMILESO=C(NCc1ccc[nH+]c1)c1ccc(Cl)c(NC2=NC3CS(=O)(=O)CC3S2)c1
InChIInChI=1S/C18H17ClN4O3S2/c19-13-4-3-12(17(24)21-8-11-2-1-5-20-7-11)6-14(13)22-18-23-15-9-28(25,26)10-16(15)27-18/h1-7,15-16H,8-10H2,(H,21,24)(H,22,23)/p+1
InChIKeyASHVJCCEMJHJEP-UHFFFAOYSA-O
XLogP1.76
TPSA101.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide
CID 53337891
3-[[(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 129428703
[4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-pyrrolidin-1-ylmethanone
CID 4180498
3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-[3-(N-ethylanilino)propyl]-4-methylbenzamide
CID 20875063
3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(3-methoxypropyl)-4-methylbenzamide
CID 46258585
3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methyl-N-(2-methylpropyl)benzamide
CID 22588504
N-cyclopropyl-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methylbenzamide
CID 46258588
N-butyl-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide
CID 20874937
3-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[2-(4-ethoxyphenyl)ethyl]-4-methylbenzamide
CID 41111211
4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-phenylbenzamide
CID 6621295
3-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-(N-ethylanilino)propyl]benzamide
CID 124772418
2,6-dichloro-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride
CID 20787064

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(pyridin-1-ium-3-ylmethyl)benzamide?
The IUPAC name of 4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(pyridin-1-ium-3-ylmethyl)benzamide (CID 4178607) is 4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(pyridin-1-ium-3-ylmethyl)benzamide.
What is the SMILES notation for 4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(pyridin-1-ium-3-ylmethyl)benzamide?
The canonical SMILES for 4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(pyridin-1-ium-3-ylmethyl)benzamide is O=C(NCc1ccc[nH+]c1)c1ccc(Cl)c(NC2=NC3CS(=O)(=O)CC3S2)c1.
What is the InChIKey of 4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(pyridin-1-ium-3-ylmethyl)benzamide?
The InChIKey is ASHVJCCEMJHJEP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17ClN4O3S2/c19-13-4-3-12(17(24)21-8-11-2-1-5-20-7-11)6-14(13)22-18-23-15-9-28(25,26)10-16(15)27-18/h1-7,15-16H,8-10H2,(H,21,24)(H,22,23)/p+1.
What are the key properties of 4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(pyridin-1-ium-3-ylmethyl)benzamide?
4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(pyridin-1-ium-3-ylmethyl)benzamide has a molecular weight of 437.95 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(pyridin-1-ium-3-ylmethyl)benzamide is sourced from PubChem (CID 4178607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).