N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide

C22H14ClN3O4S — CID 4627245

IUPACN-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccco1)NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl
InChIInChI=1S/C22H14ClN3O4S/c23-17-12-13(26-20(28)15-5-1-2-6-16(15)21(26)29)7-9-18(17)24-22(31)25-19(27)10-8-14-4-3-11-30-14/h1-12H,(H2,24,25,27,31)
InChIKeyLZVSJKUKGYFOPY-UHFFFAOYSA-N
MW451.89 g/mol
LogP4.26
Rot. Bonds4

About N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide

N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 4627245) has the molecular formula C22H14ClN3O4S and a molecular weight of 451.89 g/mol. Its IUPAC name is N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID4627245
Molecular FormulaC22H14ClN3O4S
Molecular Weight451.89 g/mol
Exact Mass451.04
IUPAC NameN-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccco1)NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl
InChIInChI=1S/C22H14ClN3O4S/c23-17-12-13(26-20(28)15-5-1-2-6-16(15)21(26)29)7-9-18(17)24-22(31)25-19(27)10-8-14-4-3-11-30-14/h1-12H,(H2,24,25,27,31)
InChIKeyLZVSJKUKGYFOPY-UHFFFAOYSA-N
XLogP4.26
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.89
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3519498
(E)-3-(furan-2-yl)-N-[(2,4,6-trichlorophenyl)carbamothioyl]prop-2-enamide
CID 1040010
3-(furan-2-yl)-N-[(2,4,6-trichlorophenyl)carbamothioyl]prop-2-enamide
CID 1040009
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 3519827
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 4626816
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 4627710
3-(furan-2-yl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide
CID 884048
(Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 25250780
3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 3789012
2-(4-bromophenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide
CID 4627474
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4927303
(E)-N-[(2-fluoro-4-iodophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 22776560

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (CID 4627245) is N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is O=C(C=Cc1ccco1)NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is LZVSJKUKGYFOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O4S/c23-17-12-13(26-20(28)15-5-1-2-6-16(15)21(26)29)7-9-18(17)24-22(31)25-19(27)10-8-14-4-3-11-30-14/h1-12H,(H2,24,25,27,31).
What are the key properties of N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 451.89 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 4627245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).