ethyl 4-amino-2-(1,3-benzothiazol-2-ylsulfanylmethylsulfanyl)pyrimidine-5-carboxylate

C15H14N4O2S3 — CID 3730118

IUPACethyl 4-amino-2-(1,3-benzothiazol-2-ylsulfanylmethylsulfanyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCSc2nc3ccccc3s2)nc1N
InChIInChI=1S/C15H14N4O2S3/c1-2-21-13(20)9-7-17-14(19-12(9)16)22-8-23-15-18-10-5-3-4-6-11(10)24-15/h3-7H,2,8H2,1H3,(H2,16,17,19)
InChIKeyWUQOTAORNZVATK-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.69
Rot. Bonds6

About ethyl 4-amino-2-(1,3-benzothiazol-2-ylsulfanylmethylsulfanyl)pyrimidine-5-carboxylate

ethyl 4-amino-2-(1,3-benzothiazol-2-ylsulfanylmethylsulfanyl)pyrimidine-5-carboxylate (PubChem CID 3730118) has the molecular formula C15H14N4O2S3 and a molecular weight of 378.50 g/mol. Its IUPAC name is ethyl 4-amino-2-(1,3-benzothiazol-2-ylsulfanylmethylsulfanyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(1,3-benzothiazol-2-ylsulfanylmethylsulfanyl)pyrimidine-5-carboxylate
PubChem CID3730118
Molecular FormulaC15H14N4O2S3
Molecular Weight378.50 g/mol
Exact Mass378.03
IUPAC Nameethyl 4-amino-2-(1,3-benzothiazol-2-ylsulfanylmethylsulfanyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCSc2nc3ccccc3s2)nc1N
InChIInChI=1S/C15H14N4O2S3/c1-2-21-13(20)9-7-17-14(19-12(9)16)22-8-23-15-18-10-5-3-4-6-11(10)24-15/h3-7H,2,8H2,1H3,(H2,16,17,19)
InChIKeyWUQOTAORNZVATK-UHFFFAOYSA-N
XLogP3.69
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-chloro-4-(3-fluoro-4-(thiazol-4-yl)phenylamino)pyrimidine-5-carboxylate
CID 57471881
Ethyl 4-amino-2-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 42903094
2,4-diamino-N-(1,3-benzothiazol-2-yl)pyrimidine-5-carboxamide
CID 44613572
US9579320, Example 331
CID 46185381
US9868729, Example 320
CID 58014846
US9579320, Example 565
CID 59199541
US9579320, Example 581
CID 59199917
Methyl 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 130376961
ethyl 5-amino-1-(1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxylate
CID 687426
Ethyl 2-(1,3-benzothiazol-2-ylamino)-4-methylpyrimidine-5-carboxylate
CID 940678
Ethyl 2-(1,3-benzothiazol-2-ylamino)-4-(pyrimidin-2-ylsulfanylmethyl)pyrimidine-5-carboxylate
CID 1867700
N-1,3-benzothiazol-2-yl-2-(methylthio)-5-pyrimidinecarboxamide
CID 2228419

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(1,3-benzothiazol-2-ylsulfanylmethylsulfanyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(1,3-benzothiazol-2-ylsulfanylmethylsulfanyl)pyrimidine-5-carboxylate (CID 3730118) is ethyl 4-amino-2-(1,3-benzothiazol-2-ylsulfanylmethylsulfanyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(1,3-benzothiazol-2-ylsulfanylmethylsulfanyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(1,3-benzothiazol-2-ylsulfanylmethylsulfanyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCSc2nc3ccccc3s2)nc1N.
What is the InChIKey of ethyl 4-amino-2-(1,3-benzothiazol-2-ylsulfanylmethylsulfanyl)pyrimidine-5-carboxylate?
The InChIKey is WUQOTAORNZVATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S3/c1-2-21-13(20)9-7-17-14(19-12(9)16)22-8-23-15-18-10-5-3-4-6-11(10)24-15/h3-7H,2,8H2,1H3,(H2,16,17,19).
What are the key properties of ethyl 4-amino-2-(1,3-benzothiazol-2-ylsulfanylmethylsulfanyl)pyrimidine-5-carboxylate?
ethyl 4-amino-2-(1,3-benzothiazol-2-ylsulfanylmethylsulfanyl)pyrimidine-5-carboxylate has a molecular weight of 378.50 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(1,3-benzothiazol-2-ylsulfanylmethylsulfanyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 3730118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).