(NE)-N-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-4-methylsulfonyl-5,6-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-ylidene]hydroxylamine

C16H15N5O4S2 — CID 118081791

IUPAC(NE)-N-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-4-methylsulfonyl-5,6-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-ylidene]hydroxylamine
SMILESCc1nc(-c2cccnc2)sc1-c1nc2c(o1)N(S(C)(=O)=O)CC/C2=N\O
InChIInChI=1S/C16H15N5O4S2/c1-9-13(26-15(18-9)10-4-3-6-17-8-10)14-19-12-11(20-22)5-7-21(16(12)25-14)27(2,23)24/h3-4,6,8,22H,5,7H2,1-2H3/b20-11+
InChIKeyYTHXPOVLDQMIMR-RGVLZGJSSA-N
MW405.46 g/mol
LogP2.52
Rot. Bonds3

About (NE)-N-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-4-methylsulfonyl-5,6-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-ylidene]hydroxylamine

(NE)-N-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-4-methylsulfonyl-5,6-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-ylidene]hydroxylamine (PubChem CID 118081791) has the molecular formula C16H15N5O4S2 and a molecular weight of 405.46 g/mol. Its IUPAC name is (NE)-N-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-4-methylsulfonyl-5,6-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-4-methylsulfonyl-5,6-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-ylidene]hydroxylamine
PubChem CID118081791
Molecular FormulaC16H15N5O4S2
Molecular Weight405.46 g/mol
Exact Mass405.06
IUPAC Name(NE)-N-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-4-methylsulfonyl-5,6-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-ylidene]hydroxylamine
SMILESCc1nc(-c2cccnc2)sc1-c1nc2c(o1)N(S(C)(=O)=O)CC/C2=N\O
InChIInChI=1S/C16H15N5O4S2/c1-9-13(26-15(18-9)10-4-3-6-17-8-10)14-19-12-11(20-22)5-7-21(16(12)25-14)27(2,23)24/h3-4,6,8,22H,5,7H2,1-2H3/b20-11+
InChIKeyYTHXPOVLDQMIMR-RGVLZGJSSA-N
XLogP2.52
TPSA121.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-4-methylsulfonyl-5,6-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-4-methylsulfonyl-5,6-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-ylidene]hydroxylamine (CID 118081791) is (NE)-N-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-4-methylsulfonyl-5,6-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-4-methylsulfonyl-5,6-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-4-methylsulfonyl-5,6-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-ylidene]hydroxylamine is Cc1nc(-c2cccnc2)sc1-c1nc2c(o1)N(S(C)(=O)=O)CC/C2=N\O.
What is the InChIKey of (NE)-N-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-4-methylsulfonyl-5,6-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-ylidene]hydroxylamine?
The InChIKey is YTHXPOVLDQMIMR-RGVLZGJSSA-N. The full InChI is InChI=1S/C16H15N5O4S2/c1-9-13(26-15(18-9)10-4-3-6-17-8-10)14-19-12-11(20-22)5-7-21(16(12)25-14)27(2,23)24/h3-4,6,8,22H,5,7H2,1-2H3/b20-11+.
What are the key properties of (NE)-N-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-4-methylsulfonyl-5,6-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-ylidene]hydroxylamine?
(NE)-N-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-4-methylsulfonyl-5,6-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-ylidene]hydroxylamine has a molecular weight of 405.46 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-4-methylsulfonyl-5,6-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-ylidene]hydroxylamine is sourced from PubChem (CID 118081791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).