N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide

C16H10ClN5O2S3 — CID 17313422

IUPACN-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCOc1cc2sc(NC(=S)NC(=O)c3ccc4nsnc4c3)nc2cc1Cl
InChIInChI=1S/C16H10ClN5O2S3/c1-24-12-6-13-11(5-8(12)17)18-16(26-13)20-15(25)19-14(23)7-2-3-9-10(4-7)22-27-21-9/h2-6H,1H3,(H2,18,19,20,23,25)
InChIKeyRZHRSPVLMYNTGB-UHFFFAOYSA-N
MW435.94 g/mol
LogP4.09
Rot. Bonds3

About N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 17313422) has the molecular formula C16H10ClN5O2S3 and a molecular weight of 435.94 g/mol. Its IUPAC name is N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID17313422
Molecular FormulaC16H10ClN5O2S3
Molecular Weight435.94 g/mol
Exact Mass434.97
IUPAC NameN-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCOc1cc2sc(NC(=S)NC(=O)c3ccc4nsnc4c3)nc2cc1Cl
InChIInChI=1S/C16H10ClN5O2S3/c1-24-12-6-13-11(5-8(12)17)18-16(26-13)20-15(25)19-14(23)7-2-3-9-10(4-7)22-27-21-9/h2-6H,1H3,(H2,18,19,20,23,25)
InChIKeyRZHRSPVLMYNTGB-UHFFFAOYSA-N
XLogP4.09
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.94
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3332338
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide
CID 3909142
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide
CID 3340646
N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 2033808
N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide
CID 1139259
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 17100996
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3161344
4-chloro-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 40614068
3-chloro-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide
CID 3903778
N-[(2,4,5-trichlorophenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17313864
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 952889
3,4-dichloro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 22778621

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 17313422) is N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide is COc1cc2sc(NC(=S)NC(=O)c3ccc4nsnc4c3)nc2cc1Cl.
What is the InChIKey of N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is RZHRSPVLMYNTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN5O2S3/c1-24-12-6-13-11(5-8(12)17)18-16(26-13)20-15(25)19-14(23)7-2-3-9-10(4-7)22-27-21-9/h2-6H,1H3,(H2,18,19,20,23,25).
What are the key properties of N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 435.94 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 17313422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).