2-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanyl-1,3-benzothiazole

C21H16N4O2S2 — CID 20805782

IUPAC2-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanyl-1,3-benzothiazole
SMILESCOc1ccc(-c2cc3nccn3c(Sc3nc4ccccc4s3)n2)cc1OC
InChIInChI=1S/C21H16N4O2S2/c1-26-16-8-7-13(11-17(16)27-2)15-12-19-22-9-10-25(19)20(23-15)29-21-24-14-5-3-4-6-18(14)28-21/h3-12H,1-2H3
InChIKeyUEYUIMKFLHUSOJ-UHFFFAOYSA-N
MW420.52 g/mol
LogP5.17
Rot. Bonds5

About 2-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanyl-1,3-benzothiazole

2-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanyl-1,3-benzothiazole (PubChem CID 20805782) has the molecular formula C21H16N4O2S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanyl-1,3-benzothiazole
PubChem CID20805782
Molecular FormulaC21H16N4O2S2
Molecular Weight420.52 g/mol
Exact Mass420.07
IUPAC Name2-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanyl-1,3-benzothiazole
SMILESCOc1ccc(-c2cc3nccn3c(Sc3nc4ccccc4s3)n2)cc1OC
InChIInChI=1S/C21H16N4O2S2/c1-26-16-8-7-13(11-17(16)27-2)15-12-19-22-9-10-25(19)20(23-15)29-21-24-14-5-3-4-6-18(14)28-21/h3-12H,1-2H3
InChIKeyUEYUIMKFLHUSOJ-UHFFFAOYSA-N
XLogP5.17
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

8,9-Dimethoxy-1-(1,3-Thiazol-5-Yl)-5,6-Dihydroimidazo[5,1-A]isoquinoline
CID 50903255
N-(2-aminoethyl)-4-(2-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093435
N-(2-aminoethyl)-4-(3-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093436
N-(2-aminoethyl)-4-(4-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093437
(6,7-Diethoxy-2-imidazol-1-ylmethyl-quinazolin-4-yl)-[3-(2-methyl-thiazol-4-yl)-phenyl]-amine
CID 10174272
2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 10230744
5-(8,9-Dimethoxy-5,6-dihydroimidazo[5,1-a]isoquinolin-1-yl)-2-methyl-1,3-thiazole
CID 50901948
5-(8,9-Dimethoxy-3-methyl-5,6-dihydroimidazo[5,1-a]isoquinolin-1-yl)-1,3-thiazole
CID 50902289
US9670204, 82 N-(2-ethyl-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)-4-(4-methoxyphenyl)-N-methylthiazol-2-amine
CID 90446729
3-[[3-Methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine
CID 118009816
3-[[3-Methoxy-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine
CID 118009827
4,5-Dimethoxy-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene
CID 406818

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanyl-1,3-benzothiazole (CID 20805782) is 2-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanyl-1,3-benzothiazole is COc1ccc(-c2cc3nccn3c(Sc3nc4ccccc4s3)n2)cc1OC.
What is the InChIKey of 2-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanyl-1,3-benzothiazole?
The InChIKey is UEYUIMKFLHUSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2S2/c1-26-16-8-7-13(11-17(16)27-2)15-12-19-22-9-10-25(19)20(23-15)29-21-24-14-5-3-4-6-18(14)28-21/h3-12H,1-2H3.
What are the key properties of 2-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanyl-1,3-benzothiazole?
2-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanyl-1,3-benzothiazole has a molecular weight of 420.52 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 20805782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).