N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide

C23H19N3O4S2 — CID 3411056

IUPACN-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)c1
InChIInChI=1S/C23H19N3O4S2/c1-29-15-9-13(10-16(12-15)30-2)21(28)26-23(31)24-14-7-8-17(19(27)11-14)22-25-18-5-3-4-6-20(18)32-22/h3-12,27H,1-2H3,(H2,24,26,28,31)
InChIKeyANJXMVUHTDNIMR-UHFFFAOYSA-N
MW465.56 g/mol
LogP4.81
Rot. Bonds5

About N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide

N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide (PubChem CID 3411056) has the molecular formula C23H19N3O4S2 and a molecular weight of 465.56 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
PubChem CID3411056
Molecular FormulaC23H19N3O4S2
Molecular Weight465.56 g/mol
Exact Mass465.08
IUPAC NameN-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)c1
InChIInChI=1S/C23H19N3O4S2/c1-29-15-9-13(10-16(12-15)30-2)21(28)26-23(31)24-14-7-8-17(19(27)11-14)22-25-18-5-3-4-6-20(18)32-22/h3-12,27H,1-2H3,(H2,24,26,28,31)
InChIKeyANJXMVUHTDNIMR-UHFFFAOYSA-N
XLogP4.81
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide
CID 1104009
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide
CID 137075432
N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 1345433
N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 1339505
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-nitrobenzamide
CID 3747081
N-[[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-benzothiazol-6-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 5215569
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3,4,5-trimethoxybenzamide
CID 1364682
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 2282153
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3,4-dimethoxybenzamide
CID 1363526
N-[4-(1,3-benzothiazol-2-yl)-3-methylphenyl]-3-methoxybenzamide
CID 46364016
N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3,5-dimethoxybenzamide
CID 22778187
N-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-methoxybenzamide
CID 22782986

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide (CID 3411056) is N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)c1.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide?
The InChIKey is ANJXMVUHTDNIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S2/c1-29-15-9-13(10-16(12-15)30-2)21(28)26-23(31)24-14-7-8-17(19(27)11-14)22-25-18-5-3-4-6-20(18)32-22/h3-12,27H,1-2H3,(H2,24,26,28,31).
What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide?
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide has a molecular weight of 465.56 g/mol, XLogP of 4.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 3411056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).