N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide

C25H16ClN3OS2 — CID 17113970

IUPACN-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1)c1cccc2c(Cl)cccc12
InChIInChI=1S/C25H16ClN3OS2/c26-20-11-5-8-17-18(20)9-4-10-19(17)23(30)29-25(31)27-16-7-3-6-15(14-16)24-28-21-12-1-2-13-22(21)32-24/h1-14H,(H2,27,29,30,31)
InChIKeyILQSOTPMJXPOJZ-UHFFFAOYSA-N
MW474.01 g/mol
LogP6.90
Rot. Bonds3

About N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide

N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide (PubChem CID 17113970) has the molecular formula C25H16ClN3OS2 and a molecular weight of 474.01 g/mol. Its IUPAC name is N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
PubChem CID17113970
Molecular FormulaC25H16ClN3OS2
Molecular Weight474.01 g/mol
Exact Mass473.04
IUPAC NameN-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1)c1cccc2c(Cl)cccc12
InChIInChI=1S/C25H16ClN3OS2/c26-20-11-5-8-17-18(20)9-4-10-19(17)23(30)29-25(31)27-16-7-3-6-15(14-16)24-28-21-12-1-2-13-22(21)32-24/h1-14H,(H2,27,29,30,31)
InChIKeyILQSOTPMJXPOJZ-UHFFFAOYSA-N
XLogP6.90
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.01
LogP ≤ 56.90
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-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 4508360
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide
CID 2268428
5-chloro-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17113992
N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 2902322
N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 1339505
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide
CID 22781433
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 23099305
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-chloronaphthalene-1-carboxamide
CID 3915193
5-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17315164
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-6-iodobenzamide
CID 70815255
5-chloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17113984
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2-chlorobenzamide
CID 4684584

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide?
The IUPAC name of N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide (CID 17113970) is N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide.
What is the SMILES notation for N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide?
The canonical SMILES for N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide is O=C(NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1)c1cccc2c(Cl)cccc12.
What is the InChIKey of N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide?
The InChIKey is ILQSOTPMJXPOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN3OS2/c26-20-11-5-8-17-18(20)9-4-10-19(17)23(30)29-25(31)27-16-7-3-6-15(14-16)24-28-21-12-1-2-13-22(21)32-24/h1-14H,(H2,27,29,30,31).
What are the key properties of N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide?
N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide has a molecular weight of 474.01 g/mol, XLogP of 6.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide is sourced from PubChem (CID 17113970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).