5-chloro-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide

C26H18ClN3OS2 — CID 17113992

IUPAC5-chloro-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESCc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)cc3)sc2c1
InChIInChI=1S/C26H18ClN3OS2/c1-15-8-13-22-23(14-15)33-25(29-22)16-9-11-17(12-10-16)28-26(32)30-24(31)20-6-2-5-19-18(20)4-3-7-21(19)27/h2-14H,1H3,(H2,28,30,31,32)
InChIKeyDDCFMFAFYXITRW-UHFFFAOYSA-N
MW488.04 g/mol
LogP7.21
Rot. Bonds3

About 5-chloro-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide

5-chloro-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide (PubChem CID 17113992) has the molecular formula C26H18ClN3OS2 and a molecular weight of 488.04 g/mol. Its IUPAC name is 5-chloro-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
PubChem CID17113992
Molecular FormulaC26H18ClN3OS2
Molecular Weight488.04 g/mol
Exact Mass487.06
IUPAC Name5-chloro-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESCc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)cc3)sc2c1
InChIInChI=1S/C26H18ClN3OS2/c1-15-8-13-22-23(14-15)33-25(29-22)16-9-11-17(12-10-16)28-26(32)30-24(31)20-6-2-5-19-18(20)4-3-7-21(19)27/h2-14H,1H3,(H2,28,30,31,32)
InChIKeyDDCFMFAFYXITRW-UHFFFAOYSA-N
XLogP7.21
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.04
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 17113970
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]naphthalene-1-carboxamide
CID 3100049
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide
CID 2268428
3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2279287
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 4508360
2-hexoxy-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide
CID 4942602
3,5-dichloro-2-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 17110430
N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 4206170
5-(3,4-dimethylphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 4315124
[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
CID 82030663
N'-(2-aminobenzoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108529403
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of 5-chloro-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide (CID 17113992) is 5-chloro-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-chloro-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for 5-chloro-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide is Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)cc3)sc2c1.
What is the InChIKey of 5-chloro-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is DDCFMFAFYXITRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3OS2/c1-15-8-13-22-23(14-15)33-25(29-22)16-9-11-17(12-10-16)28-26(32)30-24(31)20-6-2-5-19-18(20)4-3-7-21(19)27/h2-14H,1H3,(H2,28,30,31,32).
What are the key properties of 5-chloro-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
5-chloro-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 488.04 g/mol, XLogP of 7.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 17113992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).