N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide

C24H17N3O2S2 — CID 2902673

IUPACN-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2)oc2ccccc12
InChIInChI=1S/C24H17N3O2S2/c1-14-17-6-2-4-8-19(17)29-21(14)22(28)27-24(30)25-16-12-10-15(11-13-16)23-26-18-7-3-5-9-20(18)31-23/h2-13H,1H3,(H2,25,27,28,30)
InChIKeyHHIFAFRWLKOALI-UHFFFAOYSA-N
MW443.55 g/mol
LogP6.14
Rot. Bonds3

About N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide

N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 2902673) has the molecular formula C24H17N3O2S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
PubChem CID2902673
Molecular FormulaC24H17N3O2S2
Molecular Weight443.55 g/mol
Exact Mass443.08
IUPAC NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2)oc2ccccc12
InChIInChI=1S/C24H17N3O2S2/c1-14-17-6-2-4-8-19(17)29-21(14)22(28)27-24(30)25-16-12-10-15(11-13-16)23-26-18-7-3-5-9-20(18)31-23/h2-13H,1H3,(H2,25,27,28,30)
InChIKeyHHIFAFRWLKOALI-UHFFFAOYSA-N
XLogP6.14
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 56.14
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

3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 880265
N-[(4-acetylphenyl)carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
CID 1339791
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 22782424
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide
CID 2268428
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 885171
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
CID 2172889
N-[[4-(diethylamino)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
CID 1340149
3-methyl-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-1-benzofuran-2-carboxamide
CID 108811485
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide
CID 1344774
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 1224431
3-methyl-N-(pyridin-3-ylcarbamothioyl)-1-benzofuran-2-carboxamide
CID 741784
N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
CID 2178225

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide (CID 2902673) is N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2)oc2ccccc12.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is HHIFAFRWLKOALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O2S2/c1-14-17-6-2-4-8-19(17)29-21(14)22(28)27-24(30)25-16-12-10-15(11-13-16)23-26-18-7-3-5-9-20(18)31-23/h2-13H,1H3,(H2,25,27,28,30).
What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide?
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 6.14, 3 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]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2902673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).