[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate

C23H19N3O4S3 — CID 43015049

IUPAC[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
SMILESCC(OC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C23H19N3O4S3/c1-13(20(28)26-21-16(19(24)27)10-11-31-21)30-22(29)15-8-6-14(7-9-15)12-32-23-25-17-4-2-3-5-18(17)33-23/h2-11,13H,12H2,1H3,(H2,24,27)(H,26,28)
InChIKeyBPGCBZJEYXVESD-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.93
Rot. Bonds8

About [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate

[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate (PubChem CID 43015049) has the molecular formula C23H19N3O4S3 and a molecular weight of 497.62 g/mol. Its IUPAC name is [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
PubChem CID43015049
Molecular FormulaC23H19N3O4S3
Molecular Weight497.62 g/mol
Exact Mass497.05
IUPAC Name[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
SMILESCC(OC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C23H19N3O4S3/c1-13(20(28)26-21-16(19(24)27)10-11-31-21)30-22(29)15-8-6-14(7-9-15)12-32-23-25-17-4-2-3-5-18(17)33-23/h2-11,13H,12H2,1H3,(H2,24,27)(H,26,28)
InChIKeyBPGCBZJEYXVESD-UHFFFAOYSA-N
XLogP4.93
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 55422426
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] benzoate
CID 25387908
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 16958607
(1-morpholin-4-yl-1-oxopropan-2-yl) 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 16513169
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 41090633
[(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate
CID 7874389
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 46658984
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8958451
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 40820884
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 16513148
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 17392568
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 26209944

Frequently Asked Questions

What is the IUPAC name of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate (CID 43015049) is [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate is CC(OC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)C(=O)Nc1sccc1C(N)=O.
What is the InChIKey of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is BPGCBZJEYXVESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S3/c1-13(20(28)26-21-16(19(24)27)10-11-31-21)30-22(29)15-8-6-14(7-9-15)12-32-23-25-17-4-2-3-5-18(17)33-23/h2-11,13H,12H2,1H3,(H2,24,27)(H,26,28).
What are the key properties of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 497.62 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 43015049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).