N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide

C14H11ClN4O2S2 — CID 3582023

IUPACN-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCOc1cc2sc(NC(=O)c3cnc(SC)nc3)nc2cc1Cl
InChIInChI=1S/C14H11ClN4O2S2/c1-21-10-4-11-9(3-8(10)15)18-14(23-11)19-12(20)7-5-16-13(22-2)17-6-7/h3-6H,1-2H3,(H,18,19,20)
InChIKeyWNIWOEDZURRMNQ-UHFFFAOYSA-N
MW366.86 g/mol
LogP3.72
Rot. Bonds4

About N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide

N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 3582023) has the molecular formula C14H11ClN4O2S2 and a molecular weight of 366.86 g/mol. Its IUPAC name is N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide
PubChem CID3582023
Molecular FormulaC14H11ClN4O2S2
Molecular Weight366.86 g/mol
Exact Mass366.00
IUPAC NameN-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCOc1cc2sc(NC(=O)c3cnc(SC)nc3)nc2cc1Cl
InChIInChI=1S/C14H11ClN4O2S2/c1-21-10-4-11-9(3-8(10)15)18-14(23-11)19-12(20)7-5-16-13(22-2)17-6-7/h3-6H,1-2H3,(H,18,19,20)
InChIKeyWNIWOEDZURRMNQ-UHFFFAOYSA-N
XLogP3.72
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.86
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide
CID 4308951
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-methylpropanamide
CID 952889
4-chloro-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 40614068
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3161344
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-phenylmethoxybenzamide
CID 39380341
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3332338
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 953037
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide
CID 3909142
5-chloro-6-methoxy-N-methyl-1,3-benzothiazol-2-amine
CID 82549306
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)furan-2-carboxamide
CID 39380248
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide
CID 3340646

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide (CID 3582023) is N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide is COc1cc2sc(NC(=O)c3cnc(SC)nc3)nc2cc1Cl.
What is the InChIKey of N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is WNIWOEDZURRMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O2S2/c1-21-10-4-11-9(3-8(10)15)18-14(23-11)19-12(20)7-5-16-13(22-2)17-6-7/h3-6H,1-2H3,(H,18,19,20).
What are the key properties of N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide?
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 366.86 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 3582023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).