N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide

C20H15N3O2S2 — CID 1254654

IUPACN-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1)c1ccco1
InChIInChI=1S/C20H15N3O2S2/c24-18(16-5-3-11-25-16)23-20(26)21-12-13-7-9-14(10-8-13)19-22-15-4-1-2-6-17(15)27-19/h1-11H,12H2,(H2,21,23,24,26)
InChIKeyHKIJUINRBSXBCJ-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.36
Rot. Bonds4

About N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide

N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide (PubChem CID 1254654) has the molecular formula C20H15N3O2S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide
PubChem CID1254654
Molecular FormulaC20H15N3O2S2
Molecular Weight393.49 g/mol
Exact Mass393.06
IUPAC NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1)c1ccco1
InChIInChI=1S/C20H15N3O2S2/c24-18(16-5-3-11-25-16)23-20(26)21-12-13-7-9-14(10-8-13)19-22-15-4-1-2-6-17(15)27-19/h1-11H,12H2,(H2,21,23,24,26)
InChIKeyHKIJUINRBSXBCJ-UHFFFAOYSA-N
XLogP4.36
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-Ethoxy-2-benzothiazolyl)-2-furancarboxamide
CID 739343
N-(furan-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 944851
N-(6-methoxy-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 670717
N-(6-acetamido-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 958627
N-benzo[e][1,3]benzothiazol-2-ylfuran-2-carboxamide
CID 565816
N-(1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 715680
N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]furan-2-carboxamide
CID 1086066
Furan-2-carboxylic acid 4-benzothiazol-2-yl-benzylamide
CID 2979650
Furan-2-carboxylic acid (4-phenyl-5-pyridin-4-yl-thiazol-2-yl)-amide
CID 72197880
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 702340
N-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)furan-2-carboxamide
CID 2414029
N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)-2-furancarboxamide
CID 2445991

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide (CID 1254654) is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide is O=C(NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1)c1ccco1.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide?
The InChIKey is HKIJUINRBSXBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S2/c24-18(16-5-3-11-25-16)23-20(26)21-12-13-7-9-14(10-8-13)19-22-15-4-1-2-6-17(15)27-19/h1-11H,12H2,(H2,21,23,24,26).
What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide?
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 1254654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).