(E)-N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide

C21H14ClN3O2S2 — CID 1346078

IUPAC(E)-N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1Cl
InChIInChI=1S/C21H14ClN3O2S2/c22-15-9-7-13(20-23-16-5-1-2-6-18(16)29-20)12-17(15)24-21(28)25-19(26)10-8-14-4-3-11-27-14/h1-12H,(H2,24,25,26,28)/b10-8+
InChIKeyGYBBEKUJDGMGHT-CSKARUKUSA-N
MW439.95 g/mol
LogP5.74
Rot. Bonds4

About (E)-N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide

(E)-N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 1346078) has the molecular formula C21H14ClN3O2S2 and a molecular weight of 439.95 g/mol. Its IUPAC name is (E)-N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID1346078
Molecular FormulaC21H14ClN3O2S2
Molecular Weight439.95 g/mol
Exact Mass439.02
IUPAC Name(E)-N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1Cl
InChIInChI=1S/C21H14ClN3O2S2/c22-15-9-7-13(20-23-16-5-1-2-6-18(16)29-20)12-17(15)24-21(28)25-19(26)10-8-14-4-3-11-27-14/h1-12H,(H2,24,25,26,28)/b10-8+
InChIKeyGYBBEKUJDGMGHT-CSKARUKUSA-N
XLogP5.74
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.95
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (CID 1346078) is (E)-N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is O=C(/C=C/c1ccco1)NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1Cl.
What is the InChIKey of (E)-N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is GYBBEKUJDGMGHT-CSKARUKUSA-N. The full InChI is InChI=1S/C21H14ClN3O2S2/c22-15-9-7-13(20-23-16-5-1-2-6-18(16)29-20)12-17(15)24-21(28)25-19(26)10-8-14-4-3-11-27-14/h1-12H,(H2,24,25,26,28)/b10-8+.
What are the key properties of (E)-N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 439.95 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 1346078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).