ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-2-carboxylate

C24H23N3O3S — CID 43953862

IUPACethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1C
InChIInChI=1S/C24H23N3O3S/c1-5-30-24(29)21-14(3)20(15(4)25-21)22(28)26-17-9-7-16(8-10-17)23-27-18-11-6-13(2)12-19(18)31-23/h6-12,25H,5H2,1-4H3,(H,26,28)
InChIKeyNKTZYMHXHKBCFP-UHFFFAOYSA-N
MW433.53 g/mol
LogP5.65
Rot. Bonds5

About ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 43953862) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-2-carboxylate
PubChem CID43953862
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Nameethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1C
InChIInChI=1S/C24H23N3O3S/c1-5-30-24(29)21-14(3)20(15(4)25-21)22(28)26-17-9-7-16(8-10-17)23-27-18-11-6-13(2)12-19(18)31-23/h6-12,25H,5H2,1-4H3,(H,26,28)
InChIKeyNKTZYMHXHKBCFP-UHFFFAOYSA-N
XLogP5.65
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate
CID 43954354
2-ethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2162977
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1126404
4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 58341983
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
4-(butanoylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 2952764
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-methylsulfonylphenyl)acetamide
CID 18586875
N-ethyl-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108521482
3-amino-5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 91217889
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]naphthalene-1-carboxamide
CID 3100049
1-(4-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 3635740

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-2-carboxylate (CID 43953862) is ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is NKTZYMHXHKBCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-5-30-24(29)21-14(3)20(15(4)25-21)22(28)26-17-9-7-16(8-10-17)23-27-18-11-6-13(2)12-19(18)31-23/h6-12,25H,5H2,1-4H3,(H,26,28).
What are the key properties of ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 433.53 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 43953862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).