2-[1-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole

C23H16N8S3 — CID 141123569

IUPAC2-[1-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole
SMILESc1c[nH]c(S2(c3ncc[nH]3)C(c3nc4ccccc4s3)=NC(c3nccs3)=C2c2ccn[nH]2)c1
InChIInChI=1S/C23H16N8S3/c1-2-5-16-14(4-1)29-21(33-16)22-30-18(20-25-12-13-32-20)19(15-7-9-28-31-15)34(22,17-6-3-8-24-17)23-26-10-11-27-23/h1-13,24H,(H,26,27)(H,28,31)
InChIKeyWJMVGIGCQUFHMO-UHFFFAOYSA-N
MW500.64 g/mol
LogP5.74
Rot. Bonds5

About 2-[1-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole

2-[1-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole (PubChem CID 141123569) has the molecular formula C23H16N8S3 and a molecular weight of 500.64 g/mol. Its IUPAC name is 2-[1-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole
PubChem CID141123569
Molecular FormulaC23H16N8S3
Molecular Weight500.64 g/mol
Exact Mass500.07
IUPAC Name2-[1-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole
SMILESc1c[nH]c(S2(c3ncc[nH]3)C(c3nc4ccccc4s3)=NC(c3nccs3)=C2c2ccn[nH]2)c1
InChIInChI=1S/C23H16N8S3/c1-2-5-16-14(4-1)29-21(33-16)22-30-18(20-25-12-13-32-20)19(15-7-9-28-31-15)34(22,17-6-3-8-24-17)23-26-10-11-27-23/h1-13,24H,(H,26,27)(H,28,31)
InChIKeyWJMVGIGCQUFHMO-UHFFFAOYSA-N
XLogP5.74
TPSA111.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

US8754233, (4-Benzothiazol-2-yl-1H-pyrazol-3-yl)-[2-(1H-imidazol-4-yl)-ethyl]-amine
CID 66768033
US8754233, 4-Benzothiazol-2-yl-N3-(3-imidazol-1-yl-propyl)-1H-pyrazole-3,5-diamine
CID 66767981
4-benzothiazol-2-yl-N5-(1H-imidazol-2-ylmethylene)-1H-pyrazole-3,5-diamine
CID 136335808
4-Benzothiazol-2-YL-N5-(1H-imidazol-2-ylmethyl)-1H-pyrazole-3,5-diamine
CID 66768219
N-[(Z)-[(E)-1-(1H-benzimidazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enylidene]amino]-4-methyl-1,3-thiazol-2-amine
CID 155556729
4-N-[5-(1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]pyrimidine-2,4-diamine
CID 177371272
4-(1-methyl-1H-pyrazol-4-yl)-5-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
CID 56721119
N'-[2-[2-(1H-imidazol-5-yl)ethylamino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide
CID 9820632
3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazin-5-amine
CID 10193506
N-[2-[3-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]amino]pyrrolidin-1-yl]ethyl]-3H-imidazo[4,5-c]pyridin-2-amine
CID 15037500
N-[6-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-methyl-1,2-thiazol-5-amine
CID 25094208
2,6-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole
CID 49785320

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole (CID 141123569) is 2-[1-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole is c1c[nH]c(S2(c3ncc[nH]3)C(c3nc4ccccc4s3)=NC(c3nccs3)=C2c2ccn[nH]2)c1.
What is the InChIKey of 2-[1-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole?
The InChIKey is WJMVGIGCQUFHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N8S3/c1-2-5-16-14(4-1)29-21(33-16)22-30-18(20-25-12-13-32-20)19(15-7-9-28-31-15)34(22,17-6-3-8-24-17)23-26-10-11-27-23/h1-13,24H,(H,26,27)(H,28,31).
What are the key properties of 2-[1-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole?
2-[1-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole has a molecular weight of 500.64 g/mol, XLogP of 5.74, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 141123569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).