3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1,1-dioxothiolan-3-ol

C18H16ClN5O3S2 — CID 54673432

IUPAC3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1,1-dioxothiolan-3-ol
SMILESCn1cc(-c2cc3c(-c4cnc(C5(O)CCS(=O)(=O)C5)s4)c(Cl)cnc3[nH]2)cn1
InChIInChI=1S/C18H16ClN5O3S2/c1-24-8-10(5-22-24)13-4-11-15(12(19)6-20-16(11)23-13)14-7-21-17(28-14)18(25)2-3-29(26,27)9-18/h4-8,25H,2-3,9H2,1H3,(H,20,23)
InChIKeyCHYVRZDOFSGAAW-UHFFFAOYSA-N
MW449.95 g/mol
LogP2.75
Rot. Bonds3

About 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1,1-dioxothiolan-3-ol

3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1,1-dioxothiolan-3-ol (PubChem CID 54673432) has the molecular formula C18H16ClN5O3S2 and a molecular weight of 449.95 g/mol. Its IUPAC name is 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1,1-dioxothiolan-3-ol
PubChem CID54673432
Molecular FormulaC18H16ClN5O3S2
Molecular Weight449.95 g/mol
Exact Mass449.04
IUPAC Name3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1,1-dioxothiolan-3-ol
SMILESCn1cc(-c2cc3c(-c4cnc(C5(O)CCS(=O)(=O)C5)s4)c(Cl)cnc3[nH]2)cn1
InChIInChI=1S/C18H16ClN5O3S2/c1-24-8-10(5-22-24)13-4-11-15(12(19)6-20-16(11)23-13)14-7-21-17(28-14)18(25)2-3-29(26,27)9-18/h4-8,25H,2-3,9H2,1H3,(H,20,23)
InChIKeyCHYVRZDOFSGAAW-UHFFFAOYSA-N
XLogP2.75
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.95
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1,1-dioxothiolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1,1-dioxothiolan-3-ol?
The IUPAC name of 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1,1-dioxothiolan-3-ol (CID 54673432) is 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1,1-dioxothiolan-3-ol is Cn1cc(-c2cc3c(-c4cnc(C5(O)CCS(=O)(=O)C5)s4)c(Cl)cnc3[nH]2)cn1.
What is the InChIKey of 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1,1-dioxothiolan-3-ol?
The InChIKey is CHYVRZDOFSGAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3S2/c1-24-8-10(5-22-24)13-4-11-15(12(19)6-20-16(11)23-13)14-7-21-17(28-14)18(25)2-3-29(26,27)9-18/h4-8,25H,2-3,9H2,1H3,(H,20,23).
What are the key properties of 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1,1-dioxothiolan-3-ol?
3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1,1-dioxothiolan-3-ol has a molecular weight of 449.95 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 54673432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).