N-[6-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide

C24H21N3O3S — CID 17127378

IUPACN-[6-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
SMILESCC(C)c1ccc(/C=C/C(=O)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)cc1
InChIInChI=1S/C24H21N3O3S/c1-15(2)17-8-5-16(6-9-17)7-12-22(28)25-18-10-11-19-21(14-18)31-24(26-19)27-23(29)20-4-3-13-30-20/h3-15H,1-2H3,(H,25,28)(H,26,27,29)/b12-7+
InChIKeyGRWKPUMHKJSPEB-KPKJPENVSA-N
MW431.52 g/mol
LogP5.92
Rot. Bonds6

About N-[6-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide

N-[6-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide (PubChem CID 17127378) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[6-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[6-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
PubChem CID17127378
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC NameN-[6-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
SMILESCC(C)c1ccc(/C=C/C(=O)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)cc1
InChIInChI=1S/C24H21N3O3S/c1-15(2)17-8-5-16(6-9-17)7-12-22(28)25-18-10-11-19-21(14-18)31-24(26-19)27-23(29)20-4-3-13-30-20/h3-15H,1-2H3,(H,25,28)(H,26,27,29)/b12-7+
InChIKeyGRWKPUMHKJSPEB-KPKJPENVSA-N
XLogP5.92
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 960157
N-[6-[(4-iodobenzoyl)amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 17127294
N-[6-[(2-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 17127300
N-[6-(naphthalene-1-carbonylamino)-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 17127363
N-[6-[(2-thiophen-2-ylacetyl)amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 172755506
N-[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]furan-2-carboxamide
CID 1015757
N-[6-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 172862972
N-[6-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 17127420
N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]furan-2-carboxamide
CID 1333709
(E)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 40604034
N-(5-chloro-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 16764509
(E)-3-(furan-2-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide
CID 6214246

Frequently Asked Questions

What is the IUPAC name of N-[6-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide?
The IUPAC name of N-[6-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide (CID 17127378) is N-[6-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[6-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[6-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide is CC(C)c1ccc(/C=C/C(=O)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)cc1.
What is the InChIKey of N-[6-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide?
The InChIKey is GRWKPUMHKJSPEB-KPKJPENVSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-15(2)17-8-5-16(6-9-17)7-12-22(28)25-18-10-11-19-21(14-18)31-24(26-19)27-23(29)20-4-3-13-30-20/h3-15H,1-2H3,(H,25,28)(H,26,27,29)/b12-7+.
What are the key properties of N-[6-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide?
N-[6-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide has a molecular weight of 431.52 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 17127378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).