2-[3-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1,3-thiazolidin-2-yl)-1-(1,3-thiazol-2-yl)-4H-pyridazin-6-yl]-1,3-benzothiazole

C32H26N12S3 — CID 141054315

IUPAC2-[3-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1,3-thiazolidin-2-yl)-1-(1,3-thiazol-2-yl)-4H-pyridazin-6-yl]-1,3-benzothiazole
SMILESc1ccc(C2C(C3NCCS3)=C(c3nc4ccccc4s3)N(c3nccs3)N(c3ccn[nH]3)C2(c2ncccn2)c2ncc[nH]2)nc1
InChIInChI=1S/C32H26N12S3/c1-2-8-22-20(6-1)41-28(47-22)26-24(27-34-16-18-45-27)25(21-7-3-4-10-33-21)32(30-37-14-15-38-30,29-35-11-5-12-36-29)44(23-9-13-40-42-23)43(26)31-39-17-19-46-31/h1-15,17,19,25,27,34H,16,18H2,(H,37,38)(H,40,42)
InChIKeyOVLKRSJDTCSCRC-UHFFFAOYSA-N
MW674.85 g/mol
LogP5.43
Rot. Bonds7

About 2-[3-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1,3-thiazolidin-2-yl)-1-(1,3-thiazol-2-yl)-4H-pyridazin-6-yl]-1,3-benzothiazole

2-[3-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1,3-thiazolidin-2-yl)-1-(1,3-thiazol-2-yl)-4H-pyridazin-6-yl]-1,3-benzothiazole (PubChem CID 141054315) has the molecular formula C32H26N12S3 and a molecular weight of 674.85 g/mol. Its IUPAC name is 2-[3-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1,3-thiazolidin-2-yl)-1-(1,3-thiazol-2-yl)-4H-pyridazin-6-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1,3-thiazolidin-2-yl)-1-(1,3-thiazol-2-yl)-4H-pyridazin-6-yl]-1,3-benzothiazole
PubChem CID141054315
Molecular FormulaC32H26N12S3
Molecular Weight674.85 g/mol
Exact Mass674.16
IUPAC Name2-[3-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1,3-thiazolidin-2-yl)-1-(1,3-thiazol-2-yl)-4H-pyridazin-6-yl]-1,3-benzothiazole
SMILESc1ccc(C2C(C3NCCS3)=C(c3nc4ccccc4s3)N(c3nccs3)N(c3ccn[nH]3)C2(c2ncccn2)c2ncc[nH]2)nc1
InChIInChI=1S/C32H26N12S3/c1-2-8-22-20(6-1)41-28(47-22)26-24(27-34-16-18-45-27)25(21-7-3-4-10-33-21)32(30-37-14-15-38-30,29-35-11-5-12-36-29)44(23-9-13-40-42-23)43(26)31-39-17-19-46-31/h1-15,17,19,25,27,34H,16,18H2,(H,37,38)(H,40,42)
InChIKeyOVLKRSJDTCSCRC-UHFFFAOYSA-N
XLogP5.43
TPSA140.32 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.85
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2-[3-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1,3-thiazolidin-2-yl)-1-(1,3-thiazol-2-yl)-4H-pyridazin-6-yl]-1,3-benzothiazole with MolForge

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Related Compounds

US8754233, (4-Benzothiazol-2-yl-1H-pyrazol-3-yl)-[2-(1H-imidazol-4-yl)-ethyl]-amine
CID 66768033
2-methyl-N-(3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)benzo[d]thiazol-5-amine
CID 24815998
N,N-dimethyl-1-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine
CID 136214328
N-[[5-[3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
CID 137055196
5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
CID 137088569
N,N-dimethyl-5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
CID 136495719
US8754233, 4-Benzothiazol-2-yl-N3-(3-imidazol-1-yl-propyl)-1H-pyrazole-3,5-diamine
CID 66767981
(S)-6-(benzo[d]thiazol-6-yl)-N-(6-(2-methylpyrrolidin-1-yl)pyridin-2-yl)imidazo[1,2-b]pyridazin-8-amine
CID 71526082
N,N-dimethyl-1-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine
CID 136213907
1-cyclopentyl-N-[[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
CID 136214330
N,N-dimethyl-1-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine
CID 136214370
5-pyridin-3-yl-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine
CID 136214375

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1,3-thiazolidin-2-yl)-1-(1,3-thiazol-2-yl)-4H-pyridazin-6-yl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1,3-thiazolidin-2-yl)-1-(1,3-thiazol-2-yl)-4H-pyridazin-6-yl]-1,3-benzothiazole (CID 141054315) is 2-[3-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1,3-thiazolidin-2-yl)-1-(1,3-thiazol-2-yl)-4H-pyridazin-6-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1,3-thiazolidin-2-yl)-1-(1,3-thiazol-2-yl)-4H-pyridazin-6-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1,3-thiazolidin-2-yl)-1-(1,3-thiazol-2-yl)-4H-pyridazin-6-yl]-1,3-benzothiazole is c1ccc(C2C(C3NCCS3)=C(c3nc4ccccc4s3)N(c3nccs3)N(c3ccn[nH]3)C2(c2ncccn2)c2ncc[nH]2)nc1.
What is the InChIKey of 2-[3-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1,3-thiazolidin-2-yl)-1-(1,3-thiazol-2-yl)-4H-pyridazin-6-yl]-1,3-benzothiazole?
The InChIKey is OVLKRSJDTCSCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N12S3/c1-2-8-22-20(6-1)41-28(47-22)26-24(27-34-16-18-45-27)25(21-7-3-4-10-33-21)32(30-37-14-15-38-30,29-35-11-5-12-36-29)44(23-9-13-40-42-23)43(26)31-39-17-19-46-31/h1-15,17,19,25,27,34H,16,18H2,(H,37,38)(H,40,42).
What are the key properties of 2-[3-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1,3-thiazolidin-2-yl)-1-(1,3-thiazol-2-yl)-4H-pyridazin-6-yl]-1,3-benzothiazole?
2-[3-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1,3-thiazolidin-2-yl)-1-(1,3-thiazol-2-yl)-4H-pyridazin-6-yl]-1,3-benzothiazole has a molecular weight of 674.85 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1,3-thiazolidin-2-yl)-1-(1,3-thiazol-2-yl)-4H-pyridazin-6-yl]-1,3-benzothiazole is sourced from PubChem (CID 141054315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).