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

C22H17N3O2S2 — CID 1345068

IUPAC(E)-N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESCc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)/C=C/c1ccco1
InChIInChI=1S/C22H17N3O2S2/c1-14-8-9-15(21-23-17-6-2-3-7-19(17)29-21)13-18(14)24-22(28)25-20(26)11-10-16-5-4-12-27-16/h2-13H,1H3,(H2,24,25,26,28)/b11-10+
InChIKeyMKMBWHTYCKGOSU-ZHACJKMWSA-N
MW419.53 g/mol
LogP5.39
Rot. Bonds4

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

(E)-N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 1345068) has the molecular formula C22H17N3O2S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is (E)-N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID1345068
Molecular FormulaC22H17N3O2S2
Molecular Weight419.53 g/mol
Exact Mass419.08
IUPAC Name(E)-N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESCc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)/C=C/c1ccco1
InChIInChI=1S/C22H17N3O2S2/c1-14-8-9-15(21-23-17-6-2-3-7-19(17)29-21)13-18(14)24-22(28)25-20(26)11-10-16-5-4-12-27-16/h2-13H,1H3,(H2,24,25,26,28)/b11-10+
InChIKeyMKMBWHTYCKGOSU-ZHACJKMWSA-N
XLogP5.39
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.39
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-methylphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (CID 1345068) is (E)-N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)/C=C/c1ccco1.
What is the InChIKey of (E)-N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is MKMBWHTYCKGOSU-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H17N3O2S2/c1-14-8-9-15(21-23-17-6-2-3-7-19(17)29-21)13-18(14)24-22(28)25-20(26)11-10-16-5-4-12-27-16/h2-13H,1H3,(H2,24,25,26,28)/b11-10+.
What are the key properties of (E)-N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 419.53 g/mol, XLogP of 5.39, 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-methylphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 1345068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).