N-[(Z)-1-[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-en-2-yl]benzamide

C28H20ClN3O4S — CID 19057054

IUPACN-[(Z)-1-[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NCc1ccccc1Cl)/C(=C/c1ccc(Sc2nc3ccccc3o2)o1)NC(=O)c1ccccc1
InChIInChI=1S/C28H20ClN3O4S/c29-21-11-5-4-10-19(21)17-30-27(34)23(31-26(33)18-8-2-1-3-9-18)16-20-14-15-25(35-20)37-28-32-22-12-6-7-13-24(22)36-28/h1-16H,17H2,(H,30,34)(H,31,33)/b23-16-
InChIKeyWQQPHAYLTSRBPX-KQWNVCNZSA-N
MW530.01 g/mol
LogP6.31
Rot. Bonds8

About N-[(Z)-1-[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19057054) has the molecular formula C28H20ClN3O4S and a molecular weight of 530.01 g/mol. Its IUPAC name is N-[(Z)-1-[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19057054
Molecular FormulaC28H20ClN3O4S
Molecular Weight530.01 g/mol
Exact Mass529.09
IUPAC NameN-[(Z)-1-[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NCc1ccccc1Cl)/C(=C/c1ccc(Sc2nc3ccccc3o2)o1)NC(=O)c1ccccc1
InChIInChI=1S/C28H20ClN3O4S/c29-21-11-5-4-10-19(21)17-30-27(34)23(31-26(33)18-8-2-1-3-9-18)16-20-14-15-25(35-20)37-28-32-22-12-6-7-13-24(22)36-28/h1-16H,17H2,(H,30,34)(H,31,33)/b23-16-
InChIKeyWQQPHAYLTSRBPX-KQWNVCNZSA-N
XLogP6.31
TPSA97.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.01
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-benzamido-3-[5-[(2-chlorophenyl)methylsulfanyl]furan-2-yl]prop-2-enoic acid
CID 91212836
N-[(E)-3-[(2-aminophenyl)methylamino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
CID 19057688
N-[(Z)-3-[(2-aminophenyl)methylamino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
CID 124657322
N-[3-[(2,4-dichlorophenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 4201110
N-[(E)-3-(benzylamino)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 6241436
N-[(Z)-3-[(2-aminophenyl)methylamino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19057770
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 7963534
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CID 2873599
N-[(E)-3-[(2-aminophenyl)methylamino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 124657330
N-[(E)-3-[(2-aminophenyl)methylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 124657321
N-[(Z)-3-[(2-aminophenyl)methylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19057687
N-[(E)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 5442663

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-en-2-yl]benzamide (CID 19057054) is N-[(Z)-1-[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-en-2-yl]benzamide is O=C(NCc1ccccc1Cl)/C(=C/c1ccc(Sc2nc3ccccc3o2)o1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is WQQPHAYLTSRBPX-KQWNVCNZSA-N. The full InChI is InChI=1S/C28H20ClN3O4S/c29-21-11-5-4-10-19(21)17-30-27(34)23(31-26(33)18-8-2-1-3-9-18)16-20-14-15-25(35-20)37-28-32-22-12-6-7-13-24(22)36-28/h1-16H,17H2,(H,30,34)(H,31,33)/b23-16-.
What are the key properties of N-[(Z)-1-[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 530.01 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19057054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).