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

C21H15BrClN3O2S2 — CID 17316549

IUPAC4-bromo-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)NC(=S)Nc2nc3cc(Cl)c(C)cc3s2)cc2ccccc2c1Br
InChIInChI=1S/C21H15BrClN3O2S2/c1-10-7-16-15(9-14(10)23)24-21(30-16)26-20(29)25-19(27)13-8-11-5-3-4-6-12(11)17(22)18(13)28-2/h3-9H,1-2H3,(H2,24,25,26,27,29)
InChIKeyFSPQYZMMRKCKOP-UHFFFAOYSA-N
MW520.86 g/mol
LogP6.31
Rot. Bonds3

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

4-bromo-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide (PubChem CID 17316549) has the molecular formula C21H15BrClN3O2S2 and a molecular weight of 520.86 g/mol. Its IUPAC name is 4-bromo-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
PubChem CID17316549
Molecular FormulaC21H15BrClN3O2S2
Molecular Weight520.86 g/mol
Exact Mass518.95
IUPAC Name4-bromo-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)NC(=S)Nc2nc3cc(Cl)c(C)cc3s2)cc2ccccc2c1Br
InChIInChI=1S/C21H15BrClN3O2S2/c1-10-7-16-15(9-14(10)23)24-21(30-16)26-20(29)25-19(27)13-8-11-5-3-4-6-12(11)17(22)18(13)28-2/h3-9H,1-2H3,(H2,24,25,26,27,29)
InChIKeyFSPQYZMMRKCKOP-UHFFFAOYSA-N
XLogP6.31
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.86
LogP ≤ 56.31
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-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 4502392
4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17103874
4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-chlorobenzoic acid
CID 17114232
4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17316037
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3332338
2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid
CID 17103881
3-[(2R)-butan-2-yl]oxy-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 27235818
7-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide
CID 17274177
4-bromo-3-methoxy-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]naphthalene-2-carboxamide
CID 17315415
N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
CID 17315368
N-[6-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 17127364
4-bromo-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17315369

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of 4-bromo-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide (CID 17316549) is 4-bromo-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide is COc1c(C(=O)NC(=S)Nc2nc3cc(Cl)c(C)cc3s2)cc2ccccc2c1Br.
What is the InChIKey of 4-bromo-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The InChIKey is FSPQYZMMRKCKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrClN3O2S2/c1-10-7-16-15(9-14(10)23)24-21(30-16)26-20(29)25-19(27)13-8-11-5-3-4-6-12(11)17(22)18(13)28-2/h3-9H,1-2H3,(H2,24,25,26,27,29).
What are the key properties of 4-bromo-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
4-bromo-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 520.86 g/mol, XLogP of 6.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 17316549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).