methyl 2-[[4-(1,3-dithian-2-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate

C16H16N2O3S3 — CID 18103750

IUPACmethyl 2-[[4-(1,3-dithian-2-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)c2ccc(C3SCCCS3)cc2)s1
InChIInChI=1S/C16H16N2O3S3/c1-21-14(20)12-9-17-16(24-12)18-13(19)10-3-5-11(6-4-10)15-22-7-2-8-23-15/h3-6,9,15H,2,7-8H2,1H3,(H,17,18,19)
InChIKeySRMYDBPQRITJOK-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.05
Rot. Bonds4

About methyl 2-[[4-(1,3-dithian-2-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate

methyl 2-[[4-(1,3-dithian-2-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 18103750) has the molecular formula C16H16N2O3S3 and a molecular weight of 380.52 g/mol. Its IUPAC name is methyl 2-[[4-(1,3-dithian-2-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(1,3-dithian-2-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID18103750
Molecular FormulaC16H16N2O3S3
Molecular Weight380.52 g/mol
Exact Mass380.03
IUPAC Namemethyl 2-[[4-(1,3-dithian-2-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)c2ccc(C3SCCCS3)cc2)s1
InChIInChI=1S/C16H16N2O3S3/c1-21-14(20)12-9-17-16(24-12)18-13(19)10-3-5-11(6-4-10)15-22-7-2-8-23-15/h3-6,9,15H,2,7-8H2,1H3,(H,17,18,19)
InChIKeySRMYDBPQRITJOK-UHFFFAOYSA-N
XLogP4.05
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[(4-chlorobenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 18103549
methyl 2-[(4-phenoxybenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 39725172
methyl 2-[(3,4-difluorobenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 18103744
methyl 2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate
CID 18103802
4-(1,3-dithian-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 38782760
methyl 2-[(3-fluorobenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 17415241
4-(1,3-dithiolan-2-yl)-N-(6-methoxy-3-pyridinyl)benzamide
CID 40599544
4-(1,3-dithian-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide
CID 22830690
methyl 2-[(2-methylfuran-3-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 18103755
methyl 2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylate
CID 145489247
methyl 2-[[6-(oxan-4-ylmethoxy)pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 121017376
4-(1,3-dithian-2-yl)-N-[2-(methoxymethyl)phenyl]benzamide
CID 86990667

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(1,3-dithian-2-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-(1,3-dithian-2-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate (CID 18103750) is methyl 2-[[4-(1,3-dithian-2-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-(1,3-dithian-2-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-(1,3-dithian-2-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NC(=O)c2ccc(C3SCCCS3)cc2)s1.
What is the InChIKey of methyl 2-[[4-(1,3-dithian-2-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is SRMYDBPQRITJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S3/c1-21-14(20)12-9-17-16(24-12)18-13(19)10-3-5-11(6-4-10)15-22-7-2-8-23-15/h3-6,9,15H,2,7-8H2,1H3,(H,17,18,19).
What are the key properties of methyl 2-[[4-(1,3-dithian-2-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate?
methyl 2-[[4-(1,3-dithian-2-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 380.52 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(1,3-dithian-2-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18103750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).