4-(3-methylimidazol-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine

C15H15N5S — CID 178113209

IUPAC4-(3-methylimidazol-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine
SMILESCn1cncc1N1C=C(c2ccnc3[nH]ccc23)SCC1
InChIInChI=1S/C15H15N5S/c1-19-10-16-8-14(19)20-6-7-21-13(9-20)11-2-4-17-15-12(11)3-5-18-15/h2-5,8-10H,6-7H2,1H3,(H,17,18)
InChIKeySMKCDQWBMGUOPG-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.85
Rot. Bonds2

About 4-(3-methylimidazol-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine

4-(3-methylimidazol-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine (PubChem CID 178113209) has the molecular formula C15H15N5S and a molecular weight of 297.39 g/mol. Its IUPAC name is 4-(3-methylimidazol-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine.

Molecular Properties

Compound Name4-(3-methylimidazol-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine
PubChem CID178113209
Molecular FormulaC15H15N5S
Molecular Weight297.39 g/mol
Exact Mass297.10
IUPAC Name4-(3-methylimidazol-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine
SMILESCn1cncc1N1C=C(c2ccnc3[nH]ccc23)SCC1
InChIInChI=1S/C15H15N5S/c1-19-10-16-8-14(19)20-6-7-21-13(9-20)11-2-4-17-15-12(11)3-5-18-15/h2-5,8-10H,6-7H2,1H3,(H,17,18)
InChIKeySMKCDQWBMGUOPG-UHFFFAOYSA-N
XLogP2.85
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylimidazol-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine?
The IUPAC name of 4-(3-methylimidazol-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine (CID 178113209) is 4-(3-methylimidazol-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine.
What is the SMILES notation for 4-(3-methylimidazol-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine?
The canonical SMILES for 4-(3-methylimidazol-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine is Cn1cncc1N1C=C(c2ccnc3[nH]ccc23)SCC1.
What is the InChIKey of 4-(3-methylimidazol-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine?
The InChIKey is SMKCDQWBMGUOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5S/c1-19-10-16-8-14(19)20-6-7-21-13(9-20)11-2-4-17-15-12(11)3-5-18-15/h2-5,8-10H,6-7H2,1H3,(H,17,18).
What are the key properties of 4-(3-methylimidazol-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine?
4-(3-methylimidazol-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine has a molecular weight of 297.39 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylimidazol-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine is sourced from PubChem (CID 178113209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).