N-[(Z)-1-(furan-2-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide

C22H17N3O3S — CID 86942202

IUPACN-[(Z)-1-(furan-2-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1nc2ccc(NC(=O)/C(=C/c3ccco3)NC(=O)c3ccccc3)cc2s1
InChIInChI=1S/C22H17N3O3S/c1-14-23-18-10-9-16(12-20(18)29-14)24-22(27)19(13-17-8-5-11-28-17)25-21(26)15-6-3-2-4-7-15/h2-13H,1H3,(H,24,27)(H,25,26)/b19-13-
InChIKeyAADNASCRBKTCBB-UYRXBGFRSA-N
MW403.46 g/mol
LogP4.61
Rot. Bonds5

About N-[(Z)-1-(furan-2-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(furan-2-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 86942202) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[(Z)-1-(furan-2-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(furan-2-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID86942202
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC NameN-[(Z)-1-(furan-2-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1nc2ccc(NC(=O)/C(=C/c3ccco3)NC(=O)c3ccccc3)cc2s1
InChIInChI=1S/C22H17N3O3S/c1-14-23-18-10-9-16(12-20(18)29-14)24-22(27)19(13-17-8-5-11-28-17)25-21(26)15-6-3-2-4-7-15/h2-13H,1H3,(H,24,27)(H,25,26)/b19-13-
InChIKeyAADNASCRBKTCBB-UYRXBGFRSA-N
XLogP4.61
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.61
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

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N-[(Z)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19320451

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(furan-2-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(furan-2-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide (CID 86942202) is N-[(Z)-1-(furan-2-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(furan-2-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(furan-2-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide is Cc1nc2ccc(NC(=O)/C(=C/c3ccco3)NC(=O)c3ccccc3)cc2s1.
What is the InChIKey of N-[(Z)-1-(furan-2-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is AADNASCRBKTCBB-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H17N3O3S/c1-14-23-18-10-9-16(12-20(18)29-14)24-22(27)19(13-17-8-5-11-28-17)25-21(26)15-6-3-2-4-7-15/h2-13H,1H3,(H,24,27)(H,25,26)/b19-13-.
What are the key properties of N-[(Z)-1-(furan-2-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(furan-2-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 403.46 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(furan-2-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 86942202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).