(4S)-4-methyl-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one

C19H17N5O3S2 — CID 58627956

IUPAC(4S)-4-methyl-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one
SMILESC[C@@H]1N=C(Nc2ccc(CCNc3nc4ccc([N+](=O)[O-])cc4s3)cc2)SC1=O
InChIInChI=1S/C19H17N5O3S2/c1-11-17(25)29-19(21-11)22-13-4-2-12(3-5-13)8-9-20-18-23-15-7-6-14(24(26)27)10-16(15)28-18/h2-7,10-11H,8-9H2,1H3,(H,20,23)(H,21,22)/t11-/m0/s1
InChIKeySMJVDTZIBDMWND-NSHDSACASA-N
MW427.51 g/mol
LogP4.29
Rot. Bonds6

About (4S)-4-methyl-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one

(4S)-4-methyl-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one (PubChem CID 58627956) has the molecular formula C19H17N5O3S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is (4S)-4-methyl-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4S)-4-methyl-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one
PubChem CID58627956
Molecular FormulaC19H17N5O3S2
Molecular Weight427.51 g/mol
Exact Mass427.08
IUPAC Name(4S)-4-methyl-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one
SMILESC[C@@H]1N=C(Nc2ccc(CCNc3nc4ccc([N+](=O)[O-])cc4s3)cc2)SC1=O
InChIInChI=1S/C19H17N5O3S2/c1-11-17(25)29-19(21-11)22-13-4-2-12(3-5-13)8-9-20-18-23-15-7-6-14(24(26)27)10-16(15)28-18/h2-7,10-11H,8-9H2,1H3,(H,20,23)(H,21,22)/t11-/m0/s1
InChIKeySMJVDTZIBDMWND-NSHDSACASA-N
XLogP4.29
TPSA109.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one?
The IUPAC name of (4S)-4-methyl-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one (CID 58627956) is (4S)-4-methyl-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one.
What is the SMILES notation for (4S)-4-methyl-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one?
The canonical SMILES for (4S)-4-methyl-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one is C[C@@H]1N=C(Nc2ccc(CCNc3nc4ccc([N+](=O)[O-])cc4s3)cc2)SC1=O.
What is the InChIKey of (4S)-4-methyl-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one?
The InChIKey is SMJVDTZIBDMWND-NSHDSACASA-N. The full InChI is InChI=1S/C19H17N5O3S2/c1-11-17(25)29-19(21-11)22-13-4-2-12(3-5-13)8-9-20-18-23-15-7-6-14(24(26)27)10-16(15)28-18/h2-7,10-11H,8-9H2,1H3,(H,20,23)(H,21,22)/t11-/m0/s1.
What are the key properties of (4S)-4-methyl-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one?
(4S)-4-methyl-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one has a molecular weight of 427.51 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one is sourced from PubChem (CID 58627956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).