3-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]-6-methoxychromen-2-one

C17H17N3O3S — CID 5418753

IUPAC3-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]-6-methoxychromen-2-one
SMILESCC/C(C)=N\Nc1nc(-c2cc3cc(OC)ccc3oc2=O)cs1
InChIInChI=1S/C17H17N3O3S/c1-4-10(2)19-20-17-18-14(9-24-17)13-8-11-7-12(22-3)5-6-15(11)23-16(13)21/h5-9H,4H2,1-3H3,(H,18,20)/b19-10-
InChIKeyWIMWBXDBKITLFN-GRSHGNNSSA-N
MW343.41 g/mol
LogP4.12
Rot. Bonds5

About 3-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]-6-methoxychromen-2-one

3-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]-6-methoxychromen-2-one (PubChem CID 5418753) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 3-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]-6-methoxychromen-2-one.

Molecular Properties

Compound Name3-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]-6-methoxychromen-2-one
PubChem CID5418753
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name3-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]-6-methoxychromen-2-one
SMILESCC/C(C)=N\Nc1nc(-c2cc3cc(OC)ccc3oc2=O)cs1
InChIInChI=1S/C17H17N3O3S/c1-4-10(2)19-20-17-18-14(9-24-17)13-8-11-7-12(22-3)5-6-15(11)23-16(13)21/h5-9H,4H2,1-3H3,(H,18,20)/b19-10-
InChIKeyWIMWBXDBKITLFN-GRSHGNNSSA-N
XLogP4.12
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_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 3-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]-6-methoxychromen-2-one?
The IUPAC name of 3-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]-6-methoxychromen-2-one (CID 5418753) is 3-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]-6-methoxychromen-2-one.
What is the SMILES notation for 3-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]-6-methoxychromen-2-one?
The canonical SMILES for 3-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]-6-methoxychromen-2-one is CC/C(C)=N\Nc1nc(-c2cc3cc(OC)ccc3oc2=O)cs1.
What is the InChIKey of 3-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]-6-methoxychromen-2-one?
The InChIKey is WIMWBXDBKITLFN-GRSHGNNSSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-4-10(2)19-20-17-18-14(9-24-17)13-8-11-7-12(22-3)5-6-15(11)23-16(13)21/h5-9H,4H2,1-3H3,(H,18,20)/b19-10-.
What are the key properties of 3-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]-6-methoxychromen-2-one?
3-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]-6-methoxychromen-2-one has a molecular weight of 343.41 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]-6-methoxychromen-2-one is sourced from PubChem (CID 5418753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).